ACCESSION: MSBNK-Keio_Univ-KO000281
RECORD_TITLE: N-Acetylgalactosamine 6-sulfate; LC-ESI-QQ; MS2; CE:40 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID A184

CH$NAME: N-Acetylgalactosamine 6-sulfate
CH$NAME: N-Acetyl-D-galactosamine 6-sulfate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₅NO₉S
CH$EXACT_MASS: 301.04675
CH$SMILES: CC(=O)NC(C(O)1)C(O)C(O)C(O1)COS(O)(=O)=O
CH$IUPAC: InChI=1S/C8H15NO9S/c1-3(10)9-5-7(12)6(11)4(18-8(5)13)2-17-19(14,15)16/h4-8,11-13H,2H2,1H3,(H,9,10)(H,14,15,16)/t4-,5-,6+,7-,8-/m1/s1
CH$LINK: CAS 157296-99-6
CH$LINK: KEGG C04255
CH$LINK: PUBCHEM SID:6920
CH$LINK: INCHIKEY WJFVEEAIYIOATH-JAJWTYFOSA-N
CH$LINK: COMPTOX DTXSID00331482

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V

MS$FOCUSED_ION: PRECURSOR_M/Z 300
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0002-9500000000-ed9b91582dc0c0984995
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  58.800 103960.5 52
  80.800 59406.0 30
  83.500 24752.5 12
  97.100 1985150.5 999
  100.200 148515.0 75
  118.800 9901.0 5
  125.900 19802.0 10
  138.900 940595.0 473
  198.800 178218.0 90
//